File votca-csg.changes of Package votca-csg
-------------------------------------------------------------------
Tue Jan 12 23:45:38 UTC 2021 - Christoph Junghans <junghans@votca.org>
- Update to 1.6.4
- fix exclusion creation in csg_boltzmann ([gh#votca/csg#624],
[gh#votca/csg#625])
-------------------------------------------------------------------
Wed Dec 9 20:22:15 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Update to 1.6.3
- fix test dependencies for parallel ctest ([gh#votca/csg#585])
- fix trigger for gmx-2020 warning in run_gromacs.sh
([gh#votca/csg#591])
- switch to ghcr.io for CI ([gh#votca/csg#595])
- format code with clang-11 ([gh#votca/csg#605])
- add gmx2021 builds to CI ([gh#votca/csg#607])
- remove set-env call from CI ([gh#votca/csg#608])
- use master .clang-format in format action ([gh#votca/csg#610])
- strip windows line endings in readers ([gh#votca/csg#614])
-------------------------------------------------------------------
Sat Aug 22 18:28:13 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Update to 1.6.2
- move CI to GitHub Actions ([gh#votca/csg#563],
[gh#votca/csg#567], [gh#votca/csg#569])
- add max scaling parameter to pressure correction
([gh#votca/csg#565])
- fix test dependencies for parallel ctest ([gh#votca/csg#573])
- fix multicomponent imc ([gh#votca/csg#579],
[gh#votca/csg#581])
-------------------------------------------------------------------
Thu Aug 20 09:08:53 UTC 2020 - Martin Liška <mliska@suse.cz>
- Use memoryperjob constraint instead of %limit_build macro.
-------------------------------------------------------------------
Wed Aug 19 14:31:35 UTC 2020 - Guillaume GARDET <guillaume.gardet@opensuse.org>
- Increase a little bit REGRESSIONTEST_TOLERANCE to make it pass
on aarch64
-------------------------------------------------------------------
Mon Jun 22 12:18:02 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Update to 1.6.1
- add support for cma-3 ([gh#votca/csg#158])
- allow special characters in build directory
([gh#votca/csg#521])
- fix CI on Ubuntu-20.04 ([gh#votca/csg#526])
- drop support for gmx 2016 ([gh#votca/csg#529],
[gh#votca/csg#547])
- fix csg_reupdate and add tests ([gh#votca/csg#525])
- fix detection of lmp and gmx in cmake ([gh#votca/csg#540])
- add test for lammpsdata reader ([gh#votca/csg#544])
-------------------------------------------------------------------
Thu Jun 11 08:49:05 UTC 2020 - Dominique Leuenberger <dimstar@opensuse.org>
- Move the miscellaneous manpages from the library package to the
main package. SLPP disallows non-versioned files in the
shared-library package as it makes them non-parallel installable
to newer versions. Additionally, the man page does not provide
information of pure library users (it's a list of what tools form
the csg tools).
- have the main package conflict with the old library package
(libvotca_csg5) that contained the man page.
-------------------------------------------------------------------
Sat Apr 18 04:53:20 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Update to 1.6
- enforce periodic boundaries for dihedrals ([gh#votca/csg#500])
- add warning about dihedrals ([gh#votca/csg#500])
- fix typo in option in potential_extrapolate
([gh#votca/csg#502])
- update gmx tab. potential warning ([gh#votca/csg#504])
- fix exit code with clean for potential_to_lammps.sh
([gh#votca/csg#506])
- remove obsolete link to MKL from cmake ([gh#votca/csg#508])
- fix build with Gromacs 2021 ([gh#votca/csg#510],
[gh#votca/csg#511])
- warn about too long interaction in csg_stat
([gh#votca/csg#512])
- fix testing in postadd_plot.sh ([gh#votca/csg#515])
-------------------------------------------------------------------
Mon Feb 10 17:09:59 UTC 2020 - Christoph Junghans <junghans@votca.org>
- Update to 1.6_rc2
- fix inheritance bug in cmake files ([gh#votca/csg#466])
- fix build on 32-bit archs ([gh#votca/csg#473])
- fixed alignment problem in potential class
([gh#votca/csg#471])
- fix h5md reader ([gh#votca/csg#478], [gh#votca/csg#481])
- added more tests for gmx ([gh#votca/csg#489]) and gmx-2020
support ([gh#votca/csg#488])
- add support for txt2tags-3.4 ([gh#votca/csg#491])
- fix cma seed for testing ([gh#votca/csg#494])
- remove old doxygen target ([gh#votca/csg#498])
-------------------------------------------------------------------
Thu Dec 5 15:11:24 UTC 2019 - Christoph Junghans <junghans@votca.org>
- Update to 1.6_rc1
* Major CMake refactor
* Improved file readers
* Added more tests
* Added csg_imc_solve, removing octave and python solvers
-------------------------------------------------------------------
Thu Nov 21 14:56:55 UTC 2019 - Christoph Junghans <junghans@votca.org>
- Upgrade to 1.5.1
* bug fixes for gcc-5
* some bugfixes for the lammps reader
* support dynamics box size in h5md
* fix build on CentOs7
-------------------------------------------------------------------
Thu Oct 3 22:48:09 UTC 2019 - Christoph Junghans <junghans@votca.org>
- Disabled some test on i585 (comparison fixed in upstream master)
-------------------------------------------------------------------
Thu Sep 12 23:25:13 UTC 2019 - Christoph Junghans <junghans@votca.org>
- Disable some more test on i585
-------------------------------------------------------------------
Tue Apr 2 22:48:21 UTC 2019 - Christoph Junghans <junghans@votca.org>
- fix build with boost-1.69
-------------------------------------------------------------------
Thu Jan 31 16:52:52 UTC 2019 - Christoph Junghans <junghans@votca.org>
- Upgrade to 1.5
* cmake: only run csg_dump test if bash was found
* added REGRESSIONTEST_TOLERANCE cmake option
* added bug fix for memory leak in bead class
* added topology unit test
* added support for 3 body distribution
* allow usage of _ in gmx options
* support espresso-4.0
* added LAMMPS data topology reader
* added LAMMPS dump writer
* added support for gmx-2019
* move from gsl to Eigen3
* added support for running gmx in multidir mode
* extended pdb reader to read CONECT section
* reworked perl interface to fix #179
* make most install locations configureable
* allow to change pot extrapolation fct for LAMMPS
* dropped support for gmx-5.1
* added unit and regression tests
* details: https://github.com/votca/csg/blob/master/CHANGELOG.md
-------------------------------------------------------------------
Sun Sep 3 13:26:48 UTC 2017 - junghans@votca.org
- Upgrade to 1.4.1
* fix pkg-config files
* fix build with gmx-2017
* added CSG_MDRUN_OPTS to run_gromacs.sh
* table_to_tab.pl: fix forces for LAMMPS
* csg_inverse: warn users of bug #179
* run_gromacs.sh: check nstxout-compressed
* details: https://github.com/votca/csg/blob/master/CHANGELOG.md
-------------------------------------------------------------------
Thu Feb 2 15:33:37 UTC 2017 - adam.majer@suse.de
- use individual libboost-*-devel packages instead of boost-devel
-------------------------------------------------------------------
Mon Oct 31 00:21:06 UTC 2016 - jengelh@inai.de
- Update descriptions.
-------------------------------------------------------------------
Sat Oct 29 21:31:14 UTC 2016 - junghans@votca.org
- Upgrade to 1.4
* added cibi tutorial and manual section
* xmltopologyparser: tokenize on \n and \t as well (#195)
* details: https://github.com/votca/csg/blob/master/CHANGELOG.md
-------------------------------------------------------------------
Tue Sep 27 18:14:08 UTC 2016 - junghans@votca.org
- Upgrade to 1.4_rc1
* switch to c++-11
* dihedral support in csg_fmatch
* support for tabulated bond in >=gmx-5
* added full featured XMLTopologyReader
* added regularization for IMC
* changed neighborlist from std::list to std::vector
* added cibi method
* lots of reader bug fixes
* dropped support for gromacs-4 and clean up
* dropped multi_g_rdf script
* dropped thermforce iteration method
* moved h5md reader to hdf5 without c++ api
* details: https://github.com/votca/csg/blob/master/CHANGELOG.md
-------------------------------------------------------------------
Sun Aug 21 12:05:33 UTC 2016 - jengelh@inai.de
- RPM group update
-------------------------------------------------------------------
Fri Aug 19 21:35:35 UTC 2016 - junghans@votca.org
- Upgrade to 1.3.1
* fixed build with >=cmake-3.4
* details: https://github.com/votca/csg/blob/master/CHANGELOG.md
-------------------------------------------------------------------
Fri Jan 15 23:14:20 UTC 2016 - junghans@votca.org
- Upgrade to 1.3
* re-implemented csg_boltzmann --excl
* added support for upcoming gromacs 2016
* details see 1.3 section of:
https://github.com/votca/csg/blob/master/CHANGELOG.md
or included CHANGELOG.md file
-------------------------------------------------------------------
Thu Oct 8 10:33:32 UTC 2015 - junghans@votca.org
- Upgrade to 1.3_rc1
* details: https://github.com/votca/csg/blob/master/CHANGELOG.md
-------------------------------------------------------------------
Mon Sep 8 14:57:07 UTC 2014 - junghans@votca.org
- depend on gromacs-devel instead for pkgconfig(libgmx) as
gromacs-5.0 comes with libgromacs instead of libgmx
-------------------------------------------------------------------
Fri Sep 5 22:00:07 UTC 2014 - junghans@votca.org
- Update to 1.2.4
- support for Gromacs 5.0
-------------------------------------------------------------------
Fri Dec 6 14:40:08 UTC 2013 - junghans@votca.org
- clean up for inclusion in OpenSuse:Factory
-------------------------------------------------------------------
Thu Oct 31 04:10:56 UTC 2013 - junghans@votca.org
- Upgrade to 1.2.3
-------------------------------------------------------------------
Sun Aug 28 11:06:21 UTC 2011 - kkaempf@suse.com
- Upgrade to 1.2.1
- fixed lib soname, adapt BuildRequires
- csg_inverse: improve initial guess of the potential
- csg_inverse: fixes for min!=0
- table_extrapolate.pl: fixed flags and first point
- fixed tf iteration for multiple components
- fixed round-off error in grid search and csg_calc
- csg_inverse: typo fixed and additional checks
- Version 1.2 (SuperDoris)
- changed buildsystem to cmake
- added thermforce iteration method
- added csg_density
- a lot of framework clean up
- added type selector name:*
- allow long and restart of simulations
- Version 1.1.2
- fixed head of votca-csg manpage
- csg_fmatch: added support for known forces (--trj-force option)
-------------------------------------------------------------------
Thu Mar 3 08:41:17 UTC 2011 - kkaempf@novell.com
- Upgrade to 1.1.1
- parallel analysis using threads, some tools have a '--nt'
option (e.g. fast parallel rdf calculation using grid search)
- new spline types in csg_resample (akima, linear)
- csg_inverse has about 25 new xml options (post-processing,
run control, ...)
- the manual is included as pdf
- boundary treatment is done internally, no need to run trjconv
anymore
-------------------------------------------------------------------
Mon Dec 6 08:07:04 UTC 2010 - kkaempf@novell.com
- Initial version 1.0.1
- Add tutorials as documentation to votca-csg
-------------------------------------------------------------------
Tue Nov 30 14:19:45 UTC 2010 - junghans@votca.org
- Minor clean up
-------------------------------------------------------------------
Thu Nov 25 14:18:45 UTC 2010 - jussilehtola@fedoraproject.org
- First release
